oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide

C33H34N4O7S — CID 22462670

About oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide

oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide (PubChem CID 22462670) has the molecular formula C33H34N4O7S and a molecular weight of 630.72 g/mol. Its IUPAC name is oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide
• PubChem CID: 22462670
• Molecular Formula: C33H34N4O7S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.21
• IUPAC Name: oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide
• SMILES: O=C(O)C(=O)O.O=C1NCC(C(=O)Nc2ccc(-c3sc4ccccc4c3Cc3ccc(OCCN4CCCC4)cc3)cc2)N1
• InChI: InChI=1S/C31H32N4O3S.C2H2O4/c36-30(27-20-32-31(37)34-27)33-23-11-9-22(10-12-23)29-26(25-5-1-2-6-28(25)39-29)19-21-7-13-24(14-8-21)38-18-17-35-15-3-4-16-35;3-1(4)2(5)6/h1-2,5-14,27H,3-4,15-20H2,(H,33,36)(H2,32,34,37);(H,3,4)(H,5,6)
• InChIKey: CYSBQLMJHFFZOE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide?

The IUPAC name of oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide (CID 22462670) is oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide.

What is the SMILES notation for oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide?

The canonical SMILES for oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide is O=C(O)C(=O)O.O=C1NCC(C(=O)Nc2ccc(-c3sc4ccccc4c3Cc3ccc(OCCN4CCCC4)cc3)cc2)N1.

What is the InChIKey of oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide?

The InChIKey is CYSBQLMJHFFZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S.C2H2O4/c36-30(27-20-32-31(37)34-27)33-23-11-9-22(10-12-23)29-26(25-5-1-2-6-28(25)39-29)19-21-7-13-24(14-8-21)38-18-17-35-15-3-4-16-35;3-1(4)2(5)6/h1-2,5-14,27H,3-4,15-20H2,(H,33,36)(H2,32,34,37);(H,3,4)(H,5,6).

What are the key properties of oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide?

oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide has a molecular weight of 630.72 g/mol, XLogP of 4.41, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide is sourced from PubChem (CID 22462670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).